Single-Molecule Conductance through an Isoelectronic B-N substituted Phenanthrene Junction,Journal of the American Chemical Society

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Single-Molecule Conductance through an Isoelectronic B-N substituted Phenanthrene Junction
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-04-23 , DOI: 10.1021/jacs.0c00879
Zhi-Hao Zhao _{1,

2} , Lin Wang ₃ , Shi Li ₄ , Wei-Dong Zhang ₅ , Gang He ₅ , Dong Wang _{1,

2} , Shi-Min Hou ₄ , Li-Jun Wan _{1,

2}

Affiliation

Single-molecule conductance of a B-N substituted phenan-threne derivative and its isoelectronic C=C counterpart were investigated by the scanning tunneling microscopy break junc-tion (STM-BJ) technique. The incorporation of the B-N motif results in a better single-molecule conductivity than the C=C analogue. Furthermore, the Lewis acid-base reaction between F- and the B atom of the B-N motif leads to a decrease of the conductance of the BN derivative, which can be understood due to the shifting of the energy positions of the LUMO, as revealed by quantum transport calculations, even though the HOMO-LUMO gap decreases in the B-F Lewis acid-base. These findings provide insights for modulating electron transport properties by isoelectronic structure design. The B-N isoelectronic substituted structure could be feasible to design single-molecule devices such as switches and chemical sen-sors.

中文翻译：

通过等电子 BN 取代菲结的单分子电导

通过扫描隧道显微镜断裂结 (STM-BJ) 技术研究了 BN 取代的苯-苏烯衍生物及其等电子 C=C 对应物的单分子电导。BN 基序的结合导致比 C=C 类似物更好的单分子电导率。此外，F-和BN基序的B原子之间的路易斯酸碱反应导致BN衍生物的电导降低，这可以理解为由于LUMO能量位置的移动，如量子传输计算，即使 BF Lewis 酸碱中的 HOMO-LUMO 间隙减小。这些发现为通过等电子结构设计调节电子传输特性提供了见解。

更新日期：2020-04-23

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